GENERAL INFO

Title: 000220924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1893.47525277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7671 0.9089 1.6191 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3126 -220.8016 -158.2239 -5.3078 2.7871 -3.9084

JOB |

Energies

Energy Value Units
SCF Done: -1893.47514313 Eh
Zero-point correction 0.334979 Eh
Thermal correction to Energy 0.361795 Eh
Thermal correction to Enthalpy 0.362739 Eh
Thermal correction to Gibbs Free Energy 0.271849 Eh
Sum of electronic and zero-point Energies -1893.140164 Eh
Sum of electronic and thermal Energies -1893.113348 Eh
Sum of electronic and thermal Enthalpies -1893.112404 Eh
Sum of electronic and thermal Free Energies -1893.203294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7750 0.0530 1.8425 3.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8765 -220.3858 -160.2368 -1.3685 6.8644 -11.0436

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